11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

C18H17FN4O2 — CID 118262579

IUPAC11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCOc1cc(Nc2ccc3c4c(n(C)c3n2)CCNC4=O)ccc1F
InChIInChI=1S/C18H17FN4O2/c1-23-13-7-8-20-18(24)16(13)11-4-6-15(22-17(11)23)21-10-3-5-12(19)14(9-10)25-2/h3-6,9H,7-8H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyCHKZYJKLANXQFF-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.75
Rot. Bonds3

About 11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118262579) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.

Molecular Properties

Compound Name11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118262579
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCOc1cc(Nc2ccc3c4c(n(C)c3n2)CCNC4=O)ccc1F
InChIInChI=1S/C18H17FN4O2/c1-23-13-7-8-20-18(24)16(13)11-4-6-15(22-17(11)23)21-10-3-5-12(19)14(9-10)25-2/h3-6,9H,7-8H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyCHKZYJKLANXQFF-UHFFFAOYSA-N
XLogP2.75
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The IUPAC name of 11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118262579) is 11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.
What is the SMILES notation for 11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The canonical SMILES for 11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is COc1cc(Nc2ccc3c4c(n(C)c3n2)CCNC4=O)ccc1F.
What is the InChIKey of 11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is CHKZYJKLANXQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-23-13-7-8-20-18(24)16(13)11-4-6-15(22-17(11)23)21-10-3-5-12(19)14(9-10)25-2/h3-6,9H,7-8H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of 11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 340.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 118262579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).